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Compound Detail

CHEMBL324237

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CC(C)c1c(O)nc(SCC(=O)c2ccc(F)cc2)nc1Cc1cccc2ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL324237
Phase Preclinical
Structure Type MOL
InChI Key XRYZFDPCOQKKSS-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

446.6
MW (Da)
6.16
ALogP
5
HBA
1
HBD
63.1
PSA (Ų)
0.21
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H23FN2O2S
MW 446.55
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -1.20

Activity Summary

IC50 2 meas. best 7.11

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 IC50 7.11 7.11 78.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 78.0 nM 7.11 Concentration required to protect the cell against HIV-1 strain IIIB viral cytop... 15149669

Literature References

PubMed DOI Target Context # Activities
15149669 10.1016/j.bmcl.2004.04.008 Human immunodeficiency virus type 1 reverse transcriptase 3
15149669 10.1016/j.bmcl.2004.04.008 MT4 2

Data from ChEMBL 36 via Core Engine